4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid

C19H23NO4S — CID 10713611

IUPAC4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid
SMILESCC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H23NO4S/c1-13(2)25(23,24)20-12-14(3)15-4-6-16(7-5-15)17-8-10-18(11-9-17)19(21)22/h4-11,13-14,20H,12H2,1-3H3,(H,21,22)
InChIKeyRUSRIBZOLVRTBV-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.48
Rot. Bonds7

About 4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid

4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid (PubChem CID 10713611) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid
PubChem CID10713611
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid
SMILESCC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H23NO4S/c1-13(2)25(23,24)20-12-14(3)15-4-6-16(7-5-15)17-8-10-18(11-9-17)19(21)22/h4-11,13-14,20H,12H2,1-3H3,(H,21,22)
InChIKeyRUSRIBZOLVRTBV-UHFFFAOYSA-N
XLogP3.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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CID 10366662
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CID 773537
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CID 7131920
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CID 2555971
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CID 44379537
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid (CID 10713611) is 4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid is CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid?
The InChIKey is RUSRIBZOLVRTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-13(2)25(23,24)20-12-14(3)15-4-6-16(7-5-15)17-8-10-18(11-9-17)19(21)22/h4-11,13-14,20H,12H2,1-3H3,(H,21,22).
What are the key properties of 4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid?
4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid has a molecular weight of 361.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 10713611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).